ergo
integrals_1el_kinetic.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef INTEGRALS_1EL_KINETIC
39 #define INTEGRALS_1EL_KINETIC
40 
41 
42 #include "basisinfo.h"
43 
44 
46  const DistributionSpecStruct& prim2,
47  int coord,
48  ergo_real threshold);
49 
51  ergo_real threshold,
52  ergo_real boxSize,
53  int* nvaluesList,
54  int** colindList,
55  ergo_real** valuesList);
56 
57 int compute_T_matrix_full(const BasisInfoStruct& basisInfo,
58  ergo_real threshold,
59  ergo_real* result);
60 
61 
62 #endif
BasisFuncStruct::noOfSimplePrimitives
int noOfSimplePrimitives
Definition: basisinfo.h:93
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
multipole.h
Code for computing multipole moments, and multipole interaction and translation matrices.
integrals_2el_single.h
Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributi...
integrals_1el_kinetic.h
Code for 1-electron integrals, computation of kinetic-energy matrix T.
BasisInfoStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:120
pi.h
Constants for the number pi and some related numbers like sqrt(pi).
DistributionSpecStruct
Definition: basisinfo.h:50
get_basis_func_pair_list_simple
int get_basis_func_pair_list_simple(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, basis_func_index_pair_struct_1el *result_basisFuncPairList, int resultMaxCount)
Definition: basis_func_pair_list_1el.cc:184
memorymanag.h
Memory allocation/deallocation routines.
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
ergo_real
double ergo_real
Definition: realtype.h:69
compute_T_matrix_full
int compute_T_matrix_full(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real *result)
Definition: integrals_1el_kinetic.cc:284
boysfunction.h
Code for Boys function evaluation.
box_system.h
BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
integrals_general.h
General functionality related to computation of integrals involving Gaussian basis functions.
BasisInfoStruct
Definition: basisinfo.h:112
template_blas_fabs
Treal template_blas_fabs(Treal x)
ergo_new
#define ergo_new(cnt, type)
Definition: memorymanag.h:43
basis_func_pair_list_1el.h
Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
compute_T_matrix_sparse_linear
int compute_T_matrix_sparse_linear(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, int *nvaluesList, int **colindList, ergo_real **valuesList)
Definition: integrals_1el_kinetic.cc:157
BasisInfoStruct::simplePrimitiveList
DistributionSpecStruct * simplePrimitiveList
Definition: basisinfo.h:123
BasisFuncStruct::simplePrimitiveIndex
int simplePrimitiveIndex
Definition: basisinfo.h:94
LOG_AREA_UNDEFINED
#define LOG_AREA_UNDEFINED
Definition: output.h:56
get_product_simple_prims
int get_product_simple_prims(const DistributionSpecStruct &primA_in, const DistributionSpecStruct &primB_in, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:91
integrals_1el_single.h
Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution...
integral_info.h
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
utilities.h
Basic OS access utilities.
A
#define A
LOG_CAT_INFO
#define LOG_CAT_INFO
Definition: output.h:49
BasisFuncStruct
Definition: basisinfo.h:85
basisinfo.h
Code for setting up basis functions starting from shells.
BasisInfoStruct::basisFuncList
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
BasisFuncStruct::centerCoords
Vector3D centerCoords
Definition: basisinfo.h:90
LOG_AREA_INTEGRALS
#define LOG_AREA_INTEGRALS
Definition: output.h:60
DistributionSpecStruct::monomialInts
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:55
get_largest_simple_integral
ergo_real get_largest_simple_integral(const BasisInfoStruct &basisInfo)
Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored.
Definition: integrals_general.cc:343
MATRIX_ELEMENT_THRESHOLD_VALUE
static const ergo_real MATRIX_ELEMENT_THRESHOLD_VALUE
Definition: integrals_1el_kinetic.cc:63
compute_integral_of_simple_prim
ergo_real compute_integral_of_simple_prim(const DistributionSpecStruct &distr)
Definition: integrals_general.cc:318
DistributionSpecStruct::coeff
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
ergo_free
void ergo_free(void *p)
Definition: memorymanag.cc:68
get_basis_func_extent_list
int get_basis_func_extent_list(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxAbsValue)
Computes an "extent" for each basis function in the basis set.
Definition: integrals_general.cc:402
distance
static ergo_real distance(const ergo_real *a, const ergo_real *b)
Coomputes distance between two points, they do not need to be of the Vector3D type.
Definition: dft_common.cc:526
do_derivative_of_simple_prim
static void do_derivative_of_simple_prim(const DistributionSpecStruct &prim, DistributionSpecStruct *resultList, int coord)
Definition: integrals_1el_kinetic.cc:68
simplePrimTintegral
ergo_real simplePrimTintegral(const DistributionSpecStruct &prim1, const DistributionSpecStruct &prim2, int coord, ergo_real threshold)
Computes the contribution to kinetic energy integral along the cartesian coordinate coord between two...
Definition: integrals_1el_kinetic.cc:96
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
DistributionSpecStruct::exponent
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
simplePrimTintegral
ergo_real simplePrimTintegral(const DistributionSpecStruct &prim1, const DistributionSpecStruct &prim2, int coord, ergo_real threshold)
Computes the contribution to kinetic energy integral along the cartesian coordinate coord between two...
Definition: integrals_1el_kinetic.cc:96
compute_T_matrix_sparse_linear
int compute_T_matrix_sparse_linear(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, int *nvaluesList, int **colindList, ergo_real **valuesList)
Definition: integrals_1el_kinetic.cc:157
output.h
Functionality for writing output messages to a text file.
compute_T_matrix_full
int compute_T_matrix_full(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real *result)
Definition: integrals_1el_kinetic.cc:284